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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Interfaces and the extended Hilbert space of Chern-Simons theory

The low energy effective field theories of (2 + 1) dimensional topological phases of matter provide powerful avenues for investigating entanglement in their ground states. In [1] the entanglement between distinct Abelian topological phases was investigated through Abelian Chern-Simons theories equipped with a set of topological boundary conditions (TBCs). In the present paper we extend the notion of a TBC to non-Abelian Chern-Simons theories, providing an effective description for a class of gapped interfaces across non-Abelian topological phases. These boundary conditions furnish a defining relation for the extended Hilbert space of the quantum theory and allow the calculation of entanglement directly in the gauge theory. Because we allow for trivial interfaces, this includes a generic construction of the extended Hilbert space in any (compact) Chern-Simons theory quantized on a Riemann surface. Additionally, this provides a constructive and principled definition for the Hilbert space of effective ground states of gapped phases of matter glued along gapped interfaces. Lastly, we describe a generalized notion of surgery, adding a powerful tool from topological field theory to the gapped interface toolbox.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Wind Farm Simulation and Layout Optimization in Complex Terrain: Preprint

This work reports on incorporating complex terrain into wind farm simulations for the purpose of layout optimization. Adding complex terrain boundary conditions to NREL's medium fidelity computational fluid dynamics model, WindSE, produces significant separation, flow curvature, and speedup effects that would otherwise be difficult to capture with lower-fidelity models or a flat-terrain assumption. These flow features, in turn, can significantly impact the optimal turbine array layout. We demonstrate the impact of complex terrain on flow in both an idealized and real-world setting, and discuss modifications to the code that enable gradient-based optimization using terrain-aware adjoint gradients. Through several optimization case studies, we show that the layout optimization process takes advantage of speedup effects on terrain high points, and leverages flow curvature effects that modify wake trajectories. This yields substantial power improvements over gridded layouts, and hints at future research directions in simulation and optimization for wake trajectories in complex terrain.

17 WIND ENERGY↗
DOE OSTI2022

Evolution of carbide precipitates in Haynes® 282 superalloy processed by wire arc additive manufacturing

Precipitation hardening regulated with heat treatments is a critical technique for tuning the mechanical properties of Ni-based superalloys fabricated with additive manufacturing, where mechanical deformation is no longer viable for microstructural refinement. As one of the key precipitates, carbides prevail in the additively manufactured alloys, whose precipitation kinetics remain largely vague. This work studies the influence of heat treatments on the evolution of MC- and M 23 C 6 -type carbides within a Haynes® 282 superalloy prepared by wire arc additive manufacturing (WAAM). SEM-EDS analysis was performed to identify the evolution pathways of the carbides, and TEM and XRD characterizations were carried out to track the crystallographic features. The MC-type carbides are originally present in the as-printed alloy, which distribute uniformly across the whole material and remain largely unchanged in size during the heat treatments. By contrast, the incipiently non-existent M 23 C 6 -type carbides precipitate during an aging treatment at 1010 °C, which majorly extend along the grain boundaries as kinetically feasible sites. Further experimental and computational analysis confirms the enhancing effect of the M 23 C 6 -type carbides on the Vickers hardness. For the first time, this work revealed the evolution pathways of carbides within a Haynes® 282 superalloy prepared by WAAM, providing critical information for tunning the microstructure and mechanical properties. Finally, the carbide evolution kinetics established in this work can be potentially extended to other alloys prepared with WAAM, providing critical information to prevent mechanical failures associated with carbide coarsening.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Universality of Rényi Entropy in Conformal Field Theory

We use the thermal effective theory to prove that, for the vacuum state in any conformal field theory in 𝑑 dimensions, the 𝑛th Rényi entropy 𝑆$^{(𝑛)}_{𝐴}$ behaves as 𝑆$^{(𝑛)}_{𝐴}$ = [𝑓⁡/(2⁢𝜋⁢𝑛) 𝑑−1 ]⁢[Area⁡(∂𝐴)/(𝑑−2)⁢𝜀 𝑑−2 ]⁢(1+𝑂⁡(𝑛)) in the 𝑛 → 0 limit when the boundary of the entanglement domain 𝐴 is spherical with the UV cutoff 𝜀. The theory dependence is encapsulated in the cosmological constant 𝑓 in the thermal effective action. Using this result, we estimate the density of states for large eigenvalues of the modular Hamiltonian for the domain 𝐴. In two dimensions, we can use the hot spot idea, which describes the effective action in the high-temperature limit when the temperature is position-dependent, to derive more powerful formulas valid for arbitrary positive 𝑛. We discuss the difference between two and higher dimensions and clarify the applicability of the hot spot idea. We also use the thermal effective theory to derive an analog of the Cardy formula for boundary operators in higher dimensions.

Conformal field theory↗
DOE OSTI2020

Calculation of Hydraulic Conductivity for a Porous Medium with Staggered Array of Solid Grains - 20087

For a porous medium with periodic array of solid grains. the flow of an incompressible viscous fluid in the pore space is considered with an aim of calculating the permeability of the medium. The solid grains are of ellipsoidal shape. For this purpose, a unit-cell boundary-value problem (Stokes problem) is solved numerically. With the assumption of periodicity of the medium structure and the fluid properties (in fact constant), the flow field and pressure distributions are determined numerically with inertial effects ignored. By applying the theory of homogenization to the viscous flow through pore space, a microscale boundary-value problem is defined. After solving the problem, the permeability is determined by taking the micro-cell average of the velocity components, Various porous structures are chosen to allow a wide range of porosity values. The permeability increases mildly for porosity values in the lower range. But it increases sharply for porosity values in the upper range of the porosity. The permeability of the present study agrees with the Kozeny-Carman relation excellently for smaller porosity. Certain discrepancy between the calculated permeability in this study and the Kozeny-Carman relation appears and increases with porosity for larger porosity. It is believed that the discrepancy is due to the replacement of the pores by a bundle of capillaries, which is unrealistic, in the Kozeny-Carman relation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Significant improvement of conversion efficiency by passivation of low-angle grain boundaries in flexible low-cost single-crystal-like GaAs thin-film solar cells directly deposited on metal tape

We develop an easily implementable yet effective process to achieve high power conversion efficiency in newly-developed flexible single-crystal-like GaAs thin-film photovoltaic solar cells on cheap metal tape. We study various techniques on the fabricated devices to passivate the defect states associated with dangling bonds at low-angle grain boundaries (LA-GBs) existing in the single-crystal-like GaAs material. We report that sulfur by trioctylphosphine sulfide (TOP:S) solution treatment can partially but effectively passivate the defect states at the LA-GBs to increase all the solar cell performance parameters of open-circuit voltage VOC (33.2%), short-circuit current JSC (19.5%), and fill factor FF (25.8%), resulting in the improvement of the power conversion efficiency more than double. The material and device characterizations and numerical modeling are performed to propose a mechanism, also suggesting that the power conversion efficiency higher than 20%, which is an important target milestone in emerging solar cell technologies, can be achieved. This work presents the first effective passivation of the bulk defects in GaAs at the device level and can also offer a solution for other photonic and electronic devices using non-single-crystalline GaAs films for flexible electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Formation of a single quasicrystal upon collision of multiple grains

Abstract Quasicrystals exhibit long-range order but lack translational symmetry. When grown as single crystals, they possess distinctive and unusual properties owing to the absence of grain boundaries. Unfortunately, conventional methods such as bulk crystal growth or thin film deposition only allow us to synthesize either polycrystalline quasicrystals or quasicrystals that are at most a few centimeters in size. Here, we reveal through real-time and 3D imaging the formation of a single decagonal quasicrystal arising from a hard collision between multiple growing quasicrystals in an Al-Co-Ni liquid. Through corresponding molecular dynamics simulations, we examine the underlying kinetics of quasicrystal coalescence and investigate the effects of initial misorientation between the growing quasicrystalline grains on the formation of grain boundaries. At small misorientation, coalescence occurs following rigid rotation that is facilitated by phasons. Our joint experimental-computational discovery paves the way toward fabrication of single, large-scale quasicrystals for novel applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Degradation of electrical resistivity of tungsten following shielded neutron irradiation

A major challenge for heat transfer in nuclear materials is to ensure thermal mobility after high amounts of neutron irradiation. Tungsten is widely selected as a heat transfer material in fusion reactors. In metals, thermal conductivity is dominated by electrons’ ability to transfer energy. Neutron irradiation generates point defects, clusters, and solid transmutation (e.g.rhenium and osmium in tungsten), which inhibit electron motion. The purpose of this work is to quantify the irradiation-induced change in electron mobility and deconvolute transmutation and microstructural effects on observed changes to electron mobility. Single and polycrystalline tungsten were fast neutron irradiated in the High Flux Isotope Reactor at Oak Ridge National Laboratory to doses between 0.2 and 0.7 displacements per atom (dpa) and temperatures from 500 °C to 1000 °C. Grain growth was observed in all samples. Microstructure and transmutation were quantified. The geometric orientation of samples with elongated grains has been shown to affect electrical resistivity. A mathematical model was developed and used to deconvolute solid-solution transmutation, grain, and temperature-dependent lattice effects on resistivity. At ~0.4 dpa at ~590 °C, the combined resistivity degradation due to voids, vacancies, interstitials, and dislocations is estimated to be greater than the contribution from solid solution Re transmutation, which is greater than the contribution from grain boundaries. At doses of ~0.7 dpa at ~750 °C, solid solution Re contributions are greater than all other effects combined. As a result, this work establishes a basis to predict the effects of irradiation temperature and transmutation on thermal properties of tungsten and highlights the importance of irradiation temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evidence for Secondary Ice Production in Southern Ocean Maritime Boundary Layer Clouds

Abstract Maritime boundary‐layer clouds over the Southern Ocean (SO) have a large shortwave radiative effect. Yet, climate models have difficulties in representing these clouds and, especially, their phase in this observationally sparse region. This study aims to increase the knowledge of SO cloud phase by presenting in‐situ cloud microphysical observations from the Southern Ocean Clouds, Radiation, Aerosol, Transport Experimental Study (SOCRATES). We investigate the occurrence of ice in summertime marine stratocumulus and cumulus clouds in the temperature range between 6 and −25°C. Our observations show that in ice‐containing clouds, maximum ice number concentrations of up to several hundreds per liter were found. The observed ice crystal concentrations were on average one to two orders of magnitude higher than the simultaneously measured ice nucleating particle (INP) concentrations in the temperature range below −10°C and up to five orders of magnitude higher than estimated INP concentrations in the temperature range above −10°C. These results highlight the importance of secondary ice production (SIP) in SO summertime marine boundary‐layer clouds. Evidence for rime splintering was found in the Hallett‐Mossop (HM) temperature range but the exact SIP mechanism active at lower temperatures remains unclear. Finally, instrument simulators were used to assess simulated co‐located cloud ice concentrations and the role of modeled HM rime‐splintering. We found that CAM6 is deficient in simulating number concentrations across the HM temperature range with little sensitivity to the model HM process, which is inconsistent with the aforementioned observational evidence of highly active SIP processes in SO low‐level clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Hybrid Additive Manufacturing and Electric Field-Assisted Sintering of High-temperature Heat Exchangers via Sacrificial Channel Molds

A hybrid manufacturing approach, integrating additive manufacturing (AM) with powder methodology via electric field-assisted sintering (EFAS), was developed for the fabrication of high-temperature compact heat exchangers (CHX) from refractory metals. The methodology employed additively manufactured sacrificial channel molds (SCMs) as shapeholders for CHX channels, which were embedded in metal powders using EFAS. Following embedding, the SCMs were chemically dissolved to form the internal channel network. SCMs were fabricated using both digital light processing (DLP) and direct ink writing (DIW) from chemically reactive, calcium-based ceramic feedstocks with varying ratios of Al2O3 reinforcement. The microstructure, phase composition, and dissolution behavior of both as-printed and embedded SCMs were investigated. The shrinkage behavior of the SCMs embedded in refractory metals, as well as the interfacial characteristics between the SCMs and metal matrix, were studied. The results showed that the SCMs containing sufficient chemical reactive ceramics dissolved effectively before and after embedding. The as-printed SCMs retained the phase composition of their feedstocks, but the embedded SCMs containing calcium-based ceramics and Al2O3 exhibited the formation of calcium aluminates due to high temperature exposure during embedding. Most SCMs exhibited a cellular Al2O3 network filled with Ca-rich ceramics. Shrinkage after embedding was strongly dependent on SCM density, with lower density SCMs exhibiting greater shrinkage. A thin SCM-affected zone was observed at the metal matrix surface, characterized by increased porosity compared to the bulk matrix. This effect was attributed to infiltration of the SCM materials into powder particle boundaries under pressure, followed by their removal during dissolution. This study demonstrates the feasibility of manufacturing CHXs from hard-to-process refractory metals for use in harsh environments.

36 - MATERIALS SCIENCE↗
DOE OSTI2022

Conversion of (NH 4 ) 2 [ReF 6 ] into ReO 2 mixed phases: A thermal analysis study

We report the thermal behavior of (NH 4 ) 2 [ReF 6 ] was evaluated in an alumina crucible using simultaneous thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC) in an argon atmosphere. The TGA of (NH 4 ) 2 [ReF 6 ] is characterized by a single step decomposition while the DSC exhibits two exothermic peaks. Powder X-ray diffraction (PXRD) analyses of the decomposition products show the presence of a mixed ReO 2 phase. The formation of ReO2 is driven by the reaction of (NH 4 ) 2 [ReF 6 ] with Al 2 O 3 at the grain boundary of the alumina crucible. XRD peak broadenings due to the combined effect of crystallite size and lattice strain were evaluated using both Scherrer and Williamson-Hall methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Experimental confirmation of first-principles thermal conductivity in Zirconium-doped ThO 2

The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear reactors. Here, this study examines the thermal conductivity of a zirconium-doped ThO 2 crystal, synthesized via the hydrothermal method using a spatial domain thermoreflectance technique. Zirconium is one of the soluble fission products in oxide fuels that can effectively scatter heat-carrying phonons in the crystalline lattice of fuel. Thus, thermal property measurements of zirconium-doped ThO 2 single crystals provide insights into the effects of substitutional zirconium doping, isolated from extrinsic factors such as grain boundary scattering. The experimental results are compared with first-principles calculations of the lattice thermal conductivity of ThO 2 , employing an iterative solution of the Peierls-Boltzmann transport equation. Additionally, the non-perturbative Green's function methodology is utilized to compute phonon-point defect scattering rates, accounting for local distortions around point defects, including mass difference changes, interatomic force constants, and structural relaxation. The congruence between the predicted results from first-principles calculations and the measured temperature-dependent thermal conductivity validates the computational methodology. Furthermore, the methodologies employed in this study enable systematic investigations of thermal conductivity reduction by fission products, potentially leading to the development of more accurate fuel performance codes.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Perspectives on intrinsic toughening strategies and passivation of perovskite films with organic additives

We report on the inclusion of 5-aminovaleric acid (5-AVA)—a bulky, long-chained organic molecule—as an additive to enhance the mechanical integrity of hybrid perovskite films. We studied a range of organic cation additives and found that 5-AVA was the most effective at improving cohesion energy, a key metric of mechanical reliability. MAPbI 3 films reinforced with 5-AVA added in 5% concentration increased cohesion energy 12-fold from 0.53 J/m 2 to 6.04 J/m 2 , an effect which is attributed to increased plasticity and crack deflection around grain boundaries of the additive-containing perovskite. The addition of 5-AVA also improves V oc in perovskite solar cells and carrier lifetimes with a minimal decrease in PCE, attributed to passivation reducing defect and trap densities. A Tauc plot analysis of the bandgap shows that 5-AVA increases the band gap of the perovskite, correlating with reduced film stress compared to MAPbI 3 . Finally, the usage of 5-AVA improves the intrinsic thermomechanical reliability, but this improvement comes at the penalty of slightly reduced device efficiency due to reduced charge extraction from the presence of the bulky, insulating organic additive.

14 SOLAR ENERGY↗
DOE OSTI2022

Application of Recursive Estimation to Heat Tracing for Groundwater/Surface‐Water Exchange

Abstract We present and demonstrate a recursive‐estimation framework to infer groundwater/surface‐water exchange based on temperature time series collected at different vertical depths below the sediment/water interface. We formulate the heat‐transport problem as a state‐space model (SSM), in which the spatial derivatives in the convection/conduction equation are approximated using finite differences. The SSM is calibrated to estimate time‐varying specific discharge using the Extended Kalman Filter (EKF) and Extended Rauch‐Tung‐Striebel Smoother (ERTSS). Whereas the EKF is suited to real‐time (“online”) applications and uses only the past and current measurements for estimation (filtering), the ERTSS is intended for near‐real time or batch‐processing (“offline”) applications and uses a window of data for batch estimation (smoothing). The two algorithms are demonstrated with synthetic and field‐experimental data and are shown to be efficient and rapid for the estimation of time‐varying flux over seasonal periods; further, the recursive approaches are effective in the presence of rapidly changing flux and (or) nonperiodic thermal boundary conditions, both of which are problematic for existing approaches to heat tracing of time‐varying groundwater/surface‐water exchange.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Single-phase local-high-concentration solid polymer electrolytes for lithium-metal batteries

Solid polymers are promising electrolytes for Li-metal batteries, but they have limitations: they cannot simultaneously achieve high ionic conductivity, good mechanical strength and compatibility with high-voltage cathodes while suppressing Li dendrites. Here, we design a class of locally high-concentration solid polymer electrolytes based on polymer blends, which are termed Li-polymer in F diluter (LPIFD). The Li-polymer (polymer-in-salt) ensures continuous Li-ion conduction channels and contributes to the solid electrolyte interphase (SEI), and the F diluter (inert fluorinated polymer) adds mechanical strength. Studies reveal that a single-phase LPIFD, which is based on a miscible polymer blend, lacks phase boundaries and forms an organic-less and LiF-rich SEI, effectively suppressing lithium dendrites. The single-phase LPIFD delivers ionic conductivity of 3.0 x 10 -4 S cm -1 and enables the Li anode to reach a high coulombic efficiency of 99.1% and a critical current density of 3.7 mA cm -2 . Furthermore, the ability to form an F-rich cathode electrolyte interphase allows LiNi 0.8 Co 0.1 Mn 0.1 O 2 ||Li cells to achieve a cycle life of 450 cycles at a high operating voltage of 4.5 V. In conclusion, this design will inspire efforts to commercialize polymer electrolytes for high-energy Li-metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Investigation of MgO additives on microstructure and properties of thin LLZO electrolytes for all-solid-state batteries

To realize high-energy density lithium lanthanum zirconate (LLZO)-based solid-state batteries (SSB), LLZO electrolytes should be fabricated with low thickness and high mechanical strength. An effective strategy for strengthening ceramic materials is to use additives. Here, we employed MgO nanopowders and fibers as additives for the thin LLZO electrolyte in order to improve the mechanical strength. The microstructure, mechanical properties, and electrochemical properties are characterized to investigate the effects of adding MgO and sintering time. The MgO remains at grain boundaries after sintering, making the microstructure of LLZO fine and uniform. The mechanical strength of the MgO-added LLZO was enhanced by more than 60% while maintaining high ionic conductivity (1 × 10 -4 S cm -1 ) at room temperature. Li symmetric cells using the MgO fiber–LLZO and MgO powder–LLZO exhibit 2 and 3 times higher critical current density (CCD) than those of pure LLZO, and a solid-state full cell exhibits stable cycling performance. Further, these results demonstrate that the use of MgO nanopowder or fiber as an additive for thin LLZO is beneficial for high-current density cycling, by improving mechanical properties and microstructure.

25 ENERGY STORAGE↗
DOE OSTI2021

Ordering-mediated local nano-clustering results in unusually large Hall-Petch strengthening coefficients in high entropy alloys

This paper reports a dramatic increase in the grain boundary strengthening or Hall-Petch coefficient, K, by systematically investigating the effect of Al addition on tensile yield strength in CoFeNi and CoCrFeNi high entropy alloys (HEAs) or complex concentrated alloys (CCAs). Additionally, detailed atom probe tomography (APT) revealed a high number density of Ni-Al rich nano-clusters in the Al 0.3 CoFeNi and Al 0.3 CoCrFeNi HEAs/CCAs, which can be rationalized based on the strong chemical ordering tendency between these elements. Consequently, the huge increase in K value can be attributed to the additional stress required for overcoming coherency strain fields arising from these nano-clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Aerodynamic and production comparison of wind farms with downwind versus conventional upwind turbines

Ever-increasing turbine scales and their associated logistical challenges have reignited questions about the performance of downwind rotor configurations. A particular potential benefit of downwind rotor configurations is the farm-scale power increase that may be conferred by tilt-driven downward wake entrainment and associated wake recovery. In this work, a comprehensive aerodynamic analysis is carried out to understand the mechanisms for wake entrainment and recovery across a spectrum of velocity and inflow alignment conditions on a small, structured farm in order to understand the impact of downwind rotors on farm production. The results show that the benefits demonstrated previously in the literature for downwind-rotor farms in aligned flows are fragile, and, outside of strong farm/flow alignment conditions, power production benefits for small farms with downwind rotor configurations are significantly if not completely mitigated by misalignment effects. The work indicates that farm-scale benefits for downwind rotors must be realized either from large-scale entrainment benefits, with more exotic farm arrangements that can take advantage of the aerodynamic effects, or from beneficial fatigue impacts from entrainment of less turbulent outer boundary layer flows.

17 WIND ENERGY↗